We analyze the electronic structure of lithium ionic conductors, ${\rm Li_3PO_4}$ and ${\rm Li_3PS_4}$, using the electronic stress tensor density and kinetic energy density with special focus on the ionic bonds among them. We find that, as long as we examine the pattern of the eigenvalues of the electronic stress tensor density, we cannot distinguish between the ionic bonds and bonds among metalloid atoms. We then show that they can be distinguished by looking at the morphology of the electronic interface, the zero surface of the electronic kinetic energy density.
Are Weakly Coordinating Anions Really the Holy Grail of Ternary Solid Polymer Electrolytes Plasticized by Ionic Liquids? Coordinating Anions to the Rescue of the Lithium Ion Mobility
Controlling $\text{Li}^+$ transport in ionic liquid electrolytes through salt content and anion asymmetry: A mechanistic understanding gained from molecular dynamics simulations
Combining physical models with dynamically acquired experimental information for the optimization of multicomponent NASICON fast ionic conductors in a self-driving laboratory
University of California Berkeley（加州大学伯克利分校）；Lawrence Berkeley National Laboratory（劳伦斯伯克利国家实验室）；Argonne National Laboratory（阿贡国家实验室）；Bakar Institute of Digital Materials for the Planet, UC Berkeley（加州大学伯克利分校巴克拉星球数字材料研究所）；Vanderbilt University（范德堡大学）
Differentiable OPLS Force Field Parameterization for Ionic Electrolytes and High-Throughput Application to Lithium-ion Batteries
Tsinghua Shenzhen International Graduate School, Tsinghua University（清华大学深圳国际研究生院）；CATL 21C Innovation Laboratory, Contemporary Amperex Technology Ltd.（宁德时代21世纪创新实验室）；Department of Physics, Institute of Quantum Science and Technology, Shanghai University（上海大学量子科学与技术研究院物理系）；Shenzhen All-Solid-State Lithium Battery Electrolyte Engineering Research Center, Institute of Materials Research (IMR), Tsinghua Shenzhen International Graduate School, Tsinghua University（清华大学深圳国际研究生院材料研究院深圳全固态锂电池电解质工程研究中心）
Theory-Guided Discovery of Pressure-Induced Transitions in Fast-Ion Conductor BaSnF4
Universidad de Valencia（瓦伦西亚大学）；Hangzhou Institute for Advanced Study, University of Chinese Academy of Sciences（中国科学院大学高等研究院）；Universitat Politècnica de Catalunya（加泰罗尼亚理工大学）；Eastern Institute of Technology（东方理工学院）；University of Edinburgh（爱丁堡大学）；CELLS-ALBA Synchrotron Light Facility（CELLS-ALBA同步辐射光源设施）；Universidad de Buenos Aires（布宜诺斯艾利斯大学）；CONICET – Universidad de Buenos Aires, Instituto de Tecnologías y Ciencias de la Ingeniería “Hilario Fernández Long” (INTECIN)（阿根廷国家科学研究委员会 - 布宜诺斯艾利斯大学，技术科学与工程研究所“希拉里奥·费尔南德斯·隆”）
